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COMGENEX-ZINC04606715

 MMsINC code: MMs01151593
Type: Neutral
Formula: C19H22Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNC(CC)C
InChI:   InChI=1/C19H22Cl2N2OS/c1-3-12(2)22-11-18(24)23-8-6-17-15(7-9-25-17)19(23)14-5-4-13(20)10-16(14)21/h4-5,7,9-10,12,19,22H,3,6,8,11H2,1-2H3/t12-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.37 g/mol  logS: -5.27517  SlogP: 5.01257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912621  Sterimol/B1: 3.71663  Sterimol/B2: 3.78383  Sterimol/B3: 4.65406
  Sterimol/B4: 7.87616  Sterimol/L: 14.7297 
 
 Surface and Volume Properties
  Accessible surface: 621.24  Positive charged surface: 329.665  Negative charged surface: 291.575  Volume: 362.625
  Hydrophobic surface: 553.008  Hydrophilic surface: 68.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01151594
COMGENEX-ZINC04606715